Exploring the Unknown: Become an Explorer of xenobiotic biotransformations and get SIRIUS with their identification

MassHunter Explorer simplifies nontargeted high-resolution LC/Q-TOF data analysis by providing a workflow-guided interface for rapid data extraction, alignment, normalization, filtering, and statistical evaluation, all within a single application. New Explorer 2.0 boosts functionality by automating the extraction of MS/MS spectra from compounds and integrating spectral library searching, as well as seamlessly transferring these MS/MS spectra to SIRIUS/CSI:FingerID for true unknown identification.

We demonstrate how SIRIUS can be used as part of a unique workflow to analyze data from biological matrices and identify biotransformation products of various drugs for which no reference spectra exist. We then showcase how the newly integrated spectral analogue matching and other tools in SIRIUS can be used to manually verify structure annotations and guide researchers to confident identifications.

Presenter: Mark Sartain (LC/MS Applications Scientist, Agilent)

Since joining Agilent in 2012, with a focus on complete hardware/software workflows, Mark has developed a diverse array of targeted and nontargeted mass-spectrometry-based metabolomics and lipidomics applications. Mark began utilizing mass spectrometry in his graduate work to characterize glycoproteins, and later established a novel LC/MS strategy to comprehensively profile and identify complex lipids of Mycobacterium tuberculosis in his postdoctoral fellowship at Colorado State University. He continued designing a wide range of MS-based techniques to measure metabolites and lipids for diverse projects as a research scientist at the Institute of Systems Biology (Seattle, WA) prior to joining Agilent.

Presenter: Martin Hoffmann (CCO, Co-Founder, Bright Giant GmbH)